diff options
Diffstat (limited to 'src/process_hkl.c')
| -rw-r--r-- | src/process_hkl.c | 28 |
1 files changed, 21 insertions, 7 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index e5a1f4d0..10597337 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -4,7 +4,7 @@ * Assemble and process FEL Bragg intensities * * (c) 2006-2011 Thomas White <taw@physics.org> - * + * 2011 Andrew Martin * Part of CrystFEL - crystallography with a FEL * */ @@ -171,8 +171,12 @@ static void merge_pattern(RefList *model, RefList *new, int max_only, } else if ( pass == 2 ) { double dev = get_sum_squared_dev(model_version); - set_sum_squared_dev(model_version, - dev + pow(intensity-model_int, 2.0)); + double refl_esd = get_esd_intensity(refl); + + set_sum_squared_dev(model_version, + // dev + pow(refl_esd,2.0) ); + dev + pow(intensity, 2.0) ); + // dev + pow(intensity-model_int, 2.0)); if ( hist_vals != NULL ) { int p = *hist_n; @@ -188,6 +192,8 @@ static void merge_pattern(RefList *model, RefList *new, int max_only, } } + + } @@ -365,11 +371,19 @@ static void merge_all(FILE *fh, RefList *model, refl = next_refl(refl, iter) ) { double sum_squared_dev = get_sum_squared_dev(refl); + double intensity = get_intensity(refl); int red = get_redundancy(refl); - - set_esd_intensity(refl, - sqrt(sum_squared_dev)/(double)red); - + int h, k, l; + get_indices(refl,&h,&k,&l); + + /* + set_esd_intensity(refl, + sqrt(sum_squared_dev)/(double)red); + */ + + set_esd_intensity(refl, + sqrt((sum_squared_dev/(double)red) - pow(intensity,2.0) )/(double)red); + } } |